2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C16H28N4O — CID 111236951

IUPAC2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCNc1ccccc1)NC(C)COC
InChIInChI=1S/C16H28N4O/c1-4-17-16(20-14(2)13-21-3)19-12-8-11-18-15-9-6-5-7-10-15/h5-7,9-10,14,18H,4,8,11-13H2,1-3H3,(H2,17,19,20)
InChIKeyOUMYKKJCTSJMBG-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.08
Rot. Bonds9

About 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111236951) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111236951
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CCCNc1ccccc1)NC(C)COC
InChIInChI=1S/C16H28N4O/c1-4-17-16(20-14(2)13-21-3)19-12-8-11-18-15-9-6-5-7-10-15/h5-7,9-10,14,18H,4,8,11-13H2,1-3H3,(H2,17,19,20)
InChIKeyOUMYKKJCTSJMBG-UHFFFAOYSA-N
XLogP2.08
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-anilinopropyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111127393
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111234572
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111237605
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111237604

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111236951) is 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CCCNc1ccccc1)NC(C)COC.
What is the InChIKey of 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is OUMYKKJCTSJMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-4-17-16(20-14(2)13-21-3)19-12-8-11-18-15-9-6-5-7-10-15/h5-7,9-10,14,18H,4,8,11-13H2,1-3H3,(H2,17,19,20).
What are the key properties of 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 292.43 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinopropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111236951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).